丁酸甲酯单分子解离的非谐振效应

doi:10.3866/PKU.WHXB201607212

Abstract

Abstract:

In this paper, we have used the MP2/6-311++G(2d, 2p) method to conduct a detailed investigation of the potential energy surface for the unimolecular dissociation reaction of methyl butanoate (MB). We have also used the Rice-Ramsperger-Kassel-Marcus (RRKM) theory to calculate the rate constants of the canonical and microcanonical systems at temperatures and total energies ranging from 1000 to 5000 K and 451.92 to 1519.52 kJ·mol^-1, respectively. The results indicated that there was an obvious anharmonic effect for the TS2, TS4 and TS5 pathways, and that this effect was too pronounced to be neglected for the unimolecular dissociation reactions of MB.

Key words: Anharmonic effect, Unimolecular decomposition reaction, RRKM theory, Rate constant

Yang DING,Li-Guo SONG,Yi-Xuan YU,Li YAO,Sheng-Hsien LIN. Anharmonic Effect of the Decomposition Reaction of Methyl Butanoate[J]. Acta Phys. -Chim. Sin. 2016, 32(11), 2685-2692. doi: 10.3866/PKU.WHXB201607212

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Anharmonic Effect of the Decomposition Reaction of Methyl Butanoate

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